MMsINC Database Search


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MMsINC code: MMs02181887

Type: Neutral
Formula: C₁₇H₁₄ClNO₂

SMILES:

Clc1ccccc1Cc1c2c(cnc1)c(O)c(OC)cc2

InChI:

InChI=1/C17H14ClNO2/c1-21-16-7-6-13-12(9-19-10-14(13)17(16)20)8-11-4-2-3-5-15(11)18/h2-7,9-10,20H,8H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.6943 kcal/mol

Physical Properties
Molecular Weight: 299.757 g/mol	logS: -4.23027	SlogP: 4.19317	Reactive groups: 0

Topological Properties
Globularity: 0.114259	Sterimol/B1: 2.94925	Sterimol/B2: 3.44917	Sterimol/B3: 3.73943
Sterimol/B4: 7.1678	Sterimol/L: 13.8264

Surface and Volume Properties
Accessible surface: 504.246	Positive charged surface: 314.16	Negative charged surface: 178.442	Volume: 275.25
Hydrophobic surface: 437.226	Hydrophilic surface: 67.02

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.